GENERAL INFO

Title: 000053720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 1 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1164.70635729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0257 -1.4385 -1.6950 2.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3209 -105.0569 -99.7773 -12.2563 -8.0666 -4.6092

JOB |

Energies

Energy Value Units
SCF Done: -1164.70639445 Eh
Zero-point correction 0.192034 Eh
Thermal correction to Energy 0.206263 Eh
Thermal correction to Enthalpy 0.207208 Eh
Thermal correction to Gibbs Free Energy 0.148728 Eh
Sum of electronic and zero-point Energies -1164.514360 Eh
Sum of electronic and thermal Energies -1164.500131 Eh
Sum of electronic and thermal Enthalpies -1164.499187 Eh
Sum of electronic and thermal Free Energies -1164.557666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1066 1.6132 1.4718 2.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3530 -107.3647 -98.8451 13.5653 6.4913 -4.0955

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